{copper(I) bis(hexahydro-2H-azepine-2-thione)I} | 134902-58-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: {copper(I) bis(hexahydro-2H-azepine-2-thione)I}
• CAS: 134902-58-2
• 化学式: C₁₂H₂₂CuIN₂S₂
• 分子量: 448.903
• InChiKey: HWKFKJGIFKCCKY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  24.06
• 氢给体数：
  2.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  {copper(I) bis(hexahydro-2H-azepine-2-thione)I} 在 NaOH or Na₂CO₃ 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Preparation, crystal structure and reactivity of bis(2-thioxohexamethyleneimine)copper(I) iodide

  摘要：

  The complex bis(2-thioxohexamethyleneimine)copper(I) iodide, hereafter mentioned as Cu(tclH)2I, has been synthesized and studied by means of spectroscopic methods and single crystal X-ray diffraction. It crystallizes in the P2(1)/n space group, with a = 28.193(4), b = 8.611(1), c = 6.896(1) angstrom, beta = 90.81-degrees and Z = 4. The chromophore is planar, the mean value of the two Cu-S bonds being 2.441(1) angstrom and the Cu-I bond 2.590(1) angstrom. The interbond angles around copper lie close to 120-degrees. The reactivity of the complex towards small molecules (e.g. CS2, CO) and Lewis bases (e.g. pyridine, PPh3, AsPh3), is also discussed.

  DOI：

  10.1016/s0020-1693(00)83071-6
• 作为产物：
  描述：

  ε-硫代己内酰胺 、 copper(l) iodide 以 甲醇 为溶剂， 生成 {copper(I) bis(hexahydro-2H-azepine-2-thione)I}
  参考文献：
  名称：

  Preparation, crystal structure and reactivity of bis(2-thioxohexamethyleneimine)copper(I) iodide

  摘要：

  The complex bis(2-thioxohexamethyleneimine)copper(I) iodide, hereafter mentioned as Cu(tclH)2I, has been synthesized and studied by means of spectroscopic methods and single crystal X-ray diffraction. It crystallizes in the P2(1)/n space group, with a = 28.193(4), b = 8.611(1), c = 6.896(1) angstrom, beta = 90.81-degrees and Z = 4. The chromophore is planar, the mean value of the two Cu-S bonds being 2.441(1) angstrom and the Cu-I bond 2.590(1) angstrom. The interbond angles around copper lie close to 120-degrees. The reactivity of the complex towards small molecules (e.g. CS2, CO) and Lewis bases (e.g. pyridine, PPh3, AsPh3), is also discussed.

  DOI：

  10.1016/s0020-1693(00)83071-6